Fix pairwise inference task index selection#505
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SergeiNikolenko wants to merge 3 commits intoOpenADMET:mainfrom
Open
Fix pairwise inference task index selection#505SergeiNikolenko wants to merge 3 commits intoOpenADMET:mainfrom
SergeiNikolenko wants to merge 3 commits intoOpenADMET:mainfrom
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The variable j in _generate_pairwise_df was the leaked loop variable from the list comprehension [smiles[j] for i, j in pairs], not the intended task index. This caused predictions to always use the wrong column. Add an explicit task_idx parameter and pass it from the caller where j is the proper enumerate index over tasknames. Signed-off-by: Nikolenko.Sergei <Nikolenko.Sergei@icloud.com>
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Closing per author request during fork cleanup/reset. |
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@SergeiNikolenko does this have a specific task that is not working or issue that this is associated with? I wasn't aware that anything was wrong. |
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Hi, yes, this is fixing a real bug in the pairwise inference path. Before this change, In practice, that could lead to two problems:
I added tests covering both the task index selection and the pairwise inference path. |
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Description
Fix pairwise inference dataframe generation to use explicit task index selection (
task_idx) and add regression tests for single-task and multitask pairwise paths.Status
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